| 266 |
|
moved to the nematic and crystalline phases. |
| 267 |
|
|
| 268 |
|
This value indicates phases changes at temperature boundaries but also |
| 269 |
< |
when a phase changes occurs due to external field applications. In |
| 269 |
> |
when a phase change occurs due to external field applications. In |
| 270 |
|
Figure 1, this phase change can be clearly seen over the course of 60 |
| 271 |
|
ns. Each system starts with an ordering paramter near 0.1 to 0.2, |
| 272 |
|
which is an isotropic phase. Over the course 10 ns, the full external field |
| 310 |
|
This change in phase was followed by two courses of further |
| 311 |
|
analysis. First was the replacement of the static nitrile bond with a |
| 312 |
|
morse oscillator bond. This was then simulated for a period of time |
| 313 |
< |
and a classical spetrum was calculated. Second, ab intio calcualtions were performe to investigate |
| 314 |
< |
if the phase change caused any change spectrum through quantum |
| 315 |
< |
effects. |
| 313 |
> |
and a classical spetrum was calculated. Second, ab intio calcualtions |
| 314 |
> |
were performed to investigate quantum effects which lead to a change |
| 315 |
> |
in the spectral details. |
| 316 |
|
|
| 317 |
|
The classical nitrile spectrum can be seen in Figure 2. Most noticably |
| 318 |
|
is the position of the two peaks. Obviously the experimental peak |
| 319 |
|
position is near 2226 cm\textsuperscript{-1}. However, in this case |
| 320 |
|
the peak position is shifted to the blue at a position of 2375 |
| 321 |
|
cm\textsuperscript{-1}. This shift is due solely to the choice of |
| 322 |
< |
oscillator strength in the Mores oscillator parameters. While this |
| 322 |
> |
oscillator strength in the Morse oscillator parameters. While this |
| 323 |
|
shift makes the two spectra differ, it does not affect the ability to |
| 324 |
< |
compare peak changes to experimental peak changes. |
| 324 |
> |
qualitatively compare peak changes to possible experimental changes. |
| 325 |
|
With this important fact out of the way, differences between the two |
| 326 |
|
states are subtle but are very much present. The first and |
| 327 |
|
most notable is the apperance for a strong band near 2300 |
